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2 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 3.1489 -4.1911 4.1609 3.434 -6.3811 0.9263 -4.1464 -0.8212 -1.9297 -1.912 -1.3236 -0.8147 -0.0934 0.3983 -3.0765 2.1156 -3.6981 3.288 -4.1829 5.3365 5.0558 6.2805 -5.2778 -3.0667 6.0364 -3.051 -5.2545 -4.1508 7.2694 -1.9673 6.9558 -7.4042 -3.0363 0.5414 1.074 1.3629 2.4281 2.7169 3.2497 -2.2754 -1.0452 -2.0784 -1.1649 -0.4968 0.3141 -0.3925 0.1157 1.1593 -2.7472 -3.8382 2.3881 1.9615 -4.5516 -3.0015 6.1307 5.6746 4.743 4.2081 6.5966 7.1123 -2.228 5.2143 5.7065 -6.1208 7.6327 8.0759 6.6228 6.1699 7.8481 -1.0521 -7.8054 -7.0187 -8.2116 -3.0389 0.4438 0.9613 3.3569 4.3065 -4.3895 1.7339 2.6401 3.601 0.2613 3.8705 -3.8019 -1.7427 -3.7773 3.5092 4.8691 2.6235 4.7066 2.5352 3.6745 3.767 2.3368 3.3489 0.3639 2.1673 0.7842 0.2134 -0.3694 -0.3017 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2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F33A600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.4461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.222 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 18337105670730320341 11170278 133 17536866685635287124 11513181 2 18341878676486855927 117089 54 18272941492591484572 13383661 66 18269844271156726744 13627167 48 18192719946732642102 14143925 63 18265894846706109228 15001296 14 18116421716909355064 15274700 259 17316443329887897781 15320467 1 18336816537869209849 15351339 4 18262791861710349352 15968369 153 18129362861899984934 15975801 100 17313664816443381972 16112460 7 18340488842788128121 17852330 28 13533507367208050534 20764821 26 18118134781663384244 21792965 11 17975979761064342772 437795 70 18409177606207043476 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 765.14 16 8.29 1.76 7.68 4.24 -0.08 -6.23 -10.52 0.77 0.9 2.7 -0.85 3.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1587.15 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 443.4 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 8 65 90 3 20 68 89 49 76 19 115 124 70 14 36 126 7 123 119 29 91 30 110 58 44 64 60 12 101 107 81 27 127 32 56 95 6 33 57 37 62 67 85 93 35 54 92 116 74 71 104 50 108 125 31 102 103 99 43 28 120 66 24 4 18 86 121 94 98 10 42 72 51 80 106 87 22 9 45 113 25 111 52 61 73 13 83 41 78 38 79 17 88 5 48 69 84 97 114 15 109 75 34 59 118 46 16 96 117 105 112 26 21 11 53 47 77 2 122 55 82 128 40 63 39 100 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.11 13 0.27 14 0.27 16 0.33 17 0.28 18 0.66 19 0.08 2 -0.36 20 0.28 23 0.08 24 -0.15 27 -0.15 28 0.31 3 -0.43 30 0.41 32 0.28 33 0.47 34 0.1 35 -0.15 36 -0.15 37 0.11 38 -0.15 39 -0.15 4 -0.57 5 -0.36 6 -0.81 61 0.15 64 0.15 7 -0.62 70 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.6 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 16.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 hydrophobe 1 2 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 7 9 33 cation 3 8 9 30 cation 4 21 22 25 29 hydrophobe 6 19 23 24 26 27 28 rings 6 34 35 36 37 38 39 rings 6 6 10 11 12 13 14 rings 6 7 9 26 28 30 33 rings 39 0 0 0 0 0 0 0 1 3